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65L_2_313

Structure Data

Name

65L_2_313

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

10.023

UC volume (Å³)

2394.424

avg. TD₁₀

310

Lattice Parameters

19.482

7.719

15.921

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 22 26 34 43 45 49 61 68 68 74 86 93
VS T1	4.5.4.8.4.8
CS T2	1 4 9 14 20 29 35 38 46 55 58 62 72 80 82 86
VS T2	4.5.4.5.4.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_65L_2_313_2D_bgbmin.cif
# energy = 0.009934
#FD = 10.02 T-atoms/1000 Angstroms^3

_cell_length_a           19.4820
_cell_length_b           7.7194
_cell_length_c           15.9215
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17550 0.19467 0.10137
O O_11_1 0.25000 0.25000 0.13808
O O_11_2 0.17741 0.20007 0.00000
O O_11_3 0.15701 0.00000 0.13228
O O_12_1 0.11762 0.32855 0.13517
Si Si2 0.07815 0.50000 0.10153
O O_22_1 0.00000 0.50000 0.13647
O O_22_2 0.07734 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.009934

_iza_sc_FrameworkDensity = 10.023368

_iza_sc_avgTD10 = 309.333

loop_
_iza_sc_CoordinationSequence
1 4 9 14 20 29 35 38 46 55 58 62 72 80 82 86 
1 4 9 16 22 26 34 43 45 49 61 68 68 74 86 93

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.8
4.5.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.175503 0.194671 0.101371
EDGE 1 0.324497 0.305329 0.101371
EDGE 1 0.175503 0.194671 -0.101371
EDGE 1 0.175503 -0.194671 0.101371
EDGE 1 0.078154 0.500000 0.101534
ATOM 2 4 0.078154 0.500000 0.101534
EDGE 2 -0.078154 0.500000 0.101534
EDGE 2 0.078154 0.500000 -0.101534
EDGE 2 0.175503 0.194671 0.101371
EDGE 2 0.175503 0.805329 0.101371

#MMJT_TO_anneal_parms 18 19.481983750 7.719368165 15.921450693 0.175503437 0.194671437 0.101370502 0.078154154 0.101534447 0.138077941 0.177406052 0.200069267 0.157011369 0.132276591 0.117619114 0.328552039 0.135174928 0.136467638 0.077341445 0.009933805
# Graph Descriptor
# 65
# 2
# 0 19 
# 6
# 0 3 0
# 0 20 0
# 0 22 0
# 0 0 1
# 1 2 1
# 1 12 1

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65L_2_313

CIF file

CGD file